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Emission spectra of materials
Posted: Fri Jul 22, 2022 12:59 pm
by rishikanta_m
Hi
I am curious to know if it is possible to get emission spectra either by direct calculations or by using some of the optical properties from VASP. Please guide.
Re: Emission spectra of materials
Posted: Fri Jul 22, 2022 4:06 pm
by henrique_miranda
You can for example compute the optical absorption spectrum in the independent particle approximation using the LOPTICS tag:
wiki/index.php/LOPTICS
If you want to include excitonic effects you might want to do a BSE calculation:
wiki/index.php/Bethe-Salpeter-equations_calculations
What exactly do you mean by optical emission spectra?
Luminescence?
Simulating a LED?
Re: Emission spectra of materials
Posted: Fri Jul 22, 2022 4:19 pm
by rishikanta_m
Yes, correct, photoluminesce, mainly for lasing applications.
I have some knowledge of the optical properties of VASP. Although optical absorption is somehow related to the emission, I would like to get the exact emission spectra?
Re: Emission spectra of materials
Posted: Mon Jul 25, 2022 12:45 pm
by henrique_miranda
Currently, there is no out-of-the-box method to compute luminescence spectra from VASP.
You might want to look for literature related to the delta-SCF method and whether that can help for the application you have in mind.
Be aware that this requires very specific considerations for the system and excitations you want to simulate.